3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropanoic acid

C11H11NO3S — CID 20888310

IUPAC3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N1CCSc2ccccc21
InChIInChI=1S/C11H11NO3S/c13-10(7-11(14)15)12-5-6-16-9-4-2-1-3-8(9)12/h1-4H,5-7H2,(H,14,15)
InChIKeyYRFWMWDZKJJYQR-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.60
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropanoic acid

3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropanoic acid (PubChem CID 20888310) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropanoic acid
PubChem CID20888310
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N1CCSc2ccccc21
InChIInChI=1S/C11H11NO3S/c13-10(7-11(14)15)12-5-6-16-9-4-2-1-3-8(9)12/h1-4H,5-7H2,(H,14,15)
InChIKeyYRFWMWDZKJJYQR-UHFFFAOYSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropanoic acid (CID 20888310) is 3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropanoic acid is O=C(O)CC(=O)N1CCSc2ccccc21.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropanoic acid?
The InChIKey is YRFWMWDZKJJYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c13-10(7-11(14)15)12-5-6-16-9-4-2-1-3-8(9)12/h1-4H,5-7H2,(H,14,15).
What are the key properties of 3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropanoic acid?
3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropanoic acid has a molecular weight of 237.28 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropanoic acid is sourced from PubChem (CID 20888310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).